Concepedia

Fragment-based Activity Cliffs

Fragment-Based Activity Cliffs is a computational chemistry construct that identifies and analyzes abrupt changes in biological activity between closely related molecular fragments derived from a common scaffold, thereby enabling the detection of critical structure-activity relationships at the fragment level.

7

Publications

322

Citations

26

Authors

17

Institutions

Publications per year

2017–2026

3

Parents

Publications

7

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

Maykel Cruz‐Monteagudo, José L. Medina‐Franco, Yunierkis Pérez‐Castillo et al. · Drug Discovery Today · 2014 · 192 citations

, , +9

Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson–Boltzmann Surface Area (FMO+MM-PBSA) Approach

Chiduru Watanabe, Hirofumi Watanabe, Kaori Fukuzawa et al. · Journal of Chemical Information and Modeling · 2017 · 57 citations

, , +17

DeepAC – conditional transformer-based chemical language model for the prediction of activity cliffs formed by bioactive compounds

Hengwei Chen, Martin Vogt, Jürgen Bajorath · Digital Discovery · 2022 · 23 citations · Full text

, , +17

Identification of activity cliffs in structure-activity landscape of androgen receptor binding chemicals

R.P. Vivek-Ananth, Ajaya Kumar Sahoo, Shanmuga Priya Baskaran et al. · The Science of The Total Environment · 2023 · 17 citations

, , +16

Extraction of SAR information from activity cliff clusters via matching molecular series

Dilyana Dimova, Jürgen Bajorath · European Journal of Medicinal Chemistry · 2014 · 12 citations

, , +6

1–5 of 7

Authors

26

  1. JB
    Jürgen Bajorath

    University of Bonn, Germany

    4 publications · 56 citations

    4

    h-index

  2. DD
    Dilyana Dimova

    University of Bonn, Germany

    2 publications · 23 citations

    2

    h-index

  3. KF
    Kaori Fukuzawa

    Kobe University, Japan

    1 publications · 57 citations

    1

    h-index

  4. RV
    R.P. Vivek-Ananth

    Institute of Mathematical Sciences, India

    1 publications · 17 citations

    1

    h-index

  5. SY
    Shigeyuki Yokoyama

    The University of Tokyo, Japan

    1 publications · 57 citations

    1

    h-index

1–5 of 26

Institutions

17

  1. University of Bonn

    Bonn, Germany

    4 h-index

    9 publications

    136 citations

  2. Institute of Mathematical Sciences

    Chennai, India

    1 h-index

    5 publications

    85 citations

  3. Mayo Clinic in Arizona

    Scottsdale, United States

    1 h-index

    1 publications

    192 citations

  4. The University of Tokyo

    Tokyo, Japan

    1 h-index

    3 publications

    171 citations

  5. CE Technologies (United Kingdom)

    Nuneaton, United Kingdom

    1 h-index

    4 publications

    228 citations

  6. RIKEN

    Wako, Japan

    1 h-index

    2 publications

    114 citations

  7. Universidad Central "Marta Abreu" de las Villas (UCLV)

    Santa Clara, Cuba

    1 h-index

    2 publications

    384 citations

  8. Kobe University

    Kobe, Japan

    1 h-index

    1 publications

    57 citations

1–8 of 17

Venues

  1. European Journal of Medicinal Chemistry

    2 publications · 23 citations

    2

    h-index

  2. The Science of The Total Environment

    1 publications · 17 citations

    1

    h-index

  3. Journal of Chemical Information and Modeling

    JCIM · 1 publications · 57 citations

    1

    h-index

  4. Drug Discovery Today

    1 publications · 192 citations

    1

    h-index

  5. Future Medicinal Chemistry

    FMC · 1 publications · 10 citations

    1

    h-index

1–5